CID 5271200

Chembl166200

Structural Information

Molecular Formula
C20H29NO3
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)OC(C)C
InChI
InChI=1S/C20H29NO3/c1-16(2)23-19-12-10-18(11-13-19)22-14-8-6-4-5-7-9-20-15-17(3)21-24-20/h10-13,15-16H,4-9,14H2,1-3H3
InChIKey
QWJWYAAXKAEXQI-UHFFFAOYSA-N
Compound name
3-methyl-5-[7-(4-propan-2-yloxyphenoxy)heptyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

331.21475 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 183.7
[M+Na]+ 354.20397 189.1
[M-H]- 330.20747 188.9
[M+NH4]+ 349.24857 196.8
[M+K]+ 370.17791 186.9
[M+H-H2O]+ 314.21201 174.9
[M+HCOO]- 376.21295 204.2
[M+CH3COO]- 390.22860 211.5
[M+Na-2H]- 352.18942 184.1
[M]+ 331.21420 191.2
[M]- 331.21530 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe